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PUBCHEM-ZINC01135685

 MMsINC code: MMs02776961
Type: Neutral
Formula: C24H18N2O2
SMILES:   O=C1N(C(=O)C2C1C1CC2C=C1)c1c2nccc(c2ccc1)-c1ccccc1
InChI:   InChI=1/C24H18N2O2/c27-23-20-15-9-10-16(13-15)21(20)24(28)26(23)19-8-4-7-18-17(11-12-25-22(18)19)14-5-2-1-3-6-14/h1-12,15-16,20-21H,13H2/t15-,16+,20+,21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.42 g/mol  logS: -5.37669  SlogP: 4.2133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511136  Sterimol/B1: 3.87499  Sterimol/B2: 4.02756  Sterimol/B3: 4.21259
  Sterimol/B4: 5.66458  Sterimol/L: 18.0547 
 
 Surface and Volume Properties
  Accessible surface: 599.596  Positive charged surface: 347.34  Negative charged surface: 243.788  Volume: 348.375
  Hydrophobic surface: 497.448  Hydrophilic surface: 102.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.